2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid

C34H38F4N4O5S — CID 118882844

About 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid

2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid (PubChem CID 118882844) has the molecular formula C34H38F4N4O5S and a molecular weight of 690.76 g/mol. Its IUPAC name is 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
• PubChem CID: 118882844
• Molecular Formula: C34H38F4N4O5S
• Molecular Weight: 690.76 g/mol
• Exact Mass: 690.25
• IUPAC Name: 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
• SMILES: CCN(CC1CCC(CC(=O)O)CC1)c1ncc(-c2ccc(C(C)=O)s2)nc1CN1C(=O)OC(c2cc(CF)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C34H38F4N4O5S/c1-4-41(17-22-7-5-21(6-8-22)13-30(44)45)32-27(40-26(16-39-32)29-10-9-28(48-29)20(3)43)18-42-19(2)31(47-33(42)46)24-11-23(15-35)12-25(14-24)34(36,37)38/h9-12,14,16,19,21-22,31H,4-8,13,15,17-18H2,1-3H3,(H,44,45)/t19-,21?,22?,31?/m0/s1
• InChIKey: RTGIVCKELDEIKW-JRVUXBEGSA-N
• XLogP: 8.09
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.76
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid (CID 118882844) is 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ncc(-c2ccc(C(C)=O)s2)nc1CN1C(=O)OC(c2cc(CF)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?

The InChIKey is RTGIVCKELDEIKW-JRVUXBEGSA-N. The full InChI is InChI=1S/C34H38F4N4O5S/c1-4-41(17-22-7-5-21(6-8-22)13-30(44)45)32-27(40-26(16-39-32)29-10-9-28(48-29)20(3)43)18-42-19(2)31(47-33(42)46)24-11-23(15-35)12-25(14-24)34(36,37)38/h9-12,14,16,19,21-22,31H,4-8,13,15,17-18H2,1-3H3,(H,44,45)/t19-,21?,22?,31?/m0/s1.

What are the key properties of 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?

2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 690.76 g/mol, XLogP of 8.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118882844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).